GENERAL INFO

Title: 000191513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1227.48320925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7412 0.4434 -1.1371 1.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6973 -134.5707 -132.4581 3.8797 -2.4721 -1.0867

JOB |

Energies

Energy Value Units
SCF Done: -1227.48318363 Eh
Zero-point correction 0.376177 Eh
Thermal correction to Energy 0.396084 Eh
Thermal correction to Enthalpy 0.397028 Eh
Thermal correction to Gibbs Free Energy 0.328108 Eh
Sum of electronic and zero-point Energies -1227.107007 Eh
Sum of electronic and thermal Energies -1227.087100 Eh
Sum of electronic and thermal Enthalpies -1227.086155 Eh
Sum of electronic and thermal Free Energies -1227.155075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8637 0.2988 1.0972 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9209 -133.4335 -132.2184 -3.0804 -1.9787 1.7782

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